(E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid

C17H10F5NO3 — CID 135613035

IUPAC(E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid
SMILESCc1c(F)c(F)cc(F)c1/C(O)=C(/C=N/c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C17H10F5NO3/c1-7-14(11(20)5-12(21)15(7)22)16(24)9(17(25)26)6-23-13-3-2-8(18)4-10(13)19/h2-6,24H,1H3,(H,25,26)/b16-9+,23-6+
InChIKeyBSKHNKCXJQJGSK-QFDAHYNASA-N
MW371.26 g/mol
LogP4.45
Rot. Bonds4

About (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid

(E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid (PubChem CID 135613035) has the molecular formula C17H10F5NO3 and a molecular weight of 371.26 g/mol. Its IUPAC name is (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid
PubChem CID135613035
Molecular FormulaC17H10F5NO3
Molecular Weight371.26 g/mol
Exact Mass371.06
IUPAC Name(E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid
SMILESCc1c(F)c(F)cc(F)c1/C(O)=C(/C=N/c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C17H10F5NO3/c1-7-14(11(20)5-12(21)15(7)22)16(24)9(17(25)26)6-23-13-3-2-8(18)4-10(13)19/h2-6,24H,1H3,(H,25,26)/b16-9+,23-6+
InChIKeyBSKHNKCXJQJGSK-QFDAHYNASA-N
XLogP4.45
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid (CID 135613035) is (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid is Cc1c(F)c(F)cc(F)c1/C(O)=C(/C=N/c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid?
The InChIKey is BSKHNKCXJQJGSK-QFDAHYNASA-N. The full InChI is InChI=1S/C17H10F5NO3/c1-7-14(11(20)5-12(21)15(7)22)16(24)9(17(25)26)6-23-13-3-2-8(18)4-10(13)19/h2-6,24H,1H3,(H,25,26)/b16-9+,23-6+.
What are the key properties of (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid?
(E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid has a molecular weight of 371.26 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 135613035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).